CN104169920A - Systems, methods, and apparatus for drawing chemical structures by using touch and gestures - Google Patents

Systems, methods, and apparatus for drawing chemical structures by using touch and gestures Download PDF

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Publication number
CN104169920A
CN104169920A CN201280070641.3A CN201280070641A CN104169920A CN 104169920 A CN104169920 A CN 104169920A CN 201280070641 A CN201280070641 A CN 201280070641A CN 104169920 A CN104169920 A CN 104169920A
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chemical constitution
user
touch
gesture
screen
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CN201280070641.3A
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CN104169920B (en
Inventor
罗宾·扬·史密斯
斯科特·格雷戈里·弗利克
丹尼尔·马尔科姆·奥伯林
安德鲁·斯梅利
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Cambridge Software Co
PerkinElmer Informatics Inc
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Cambridge Software Co
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    • G—PHYSICS
    • G06—COMPUTING; CALCULATING OR COUNTING
    • G06F—ELECTRIC DIGITAL DATA PROCESSING
    • G06F3/00—Input arrangements for transferring data to be processed into a form capable of being handled by the computer; Output arrangements for transferring data from processing unit to output unit, e.g. interface arrangements
    • G06F3/01—Input arrangements or combined input and output arrangements for interaction between user and computer
    • G06F3/048—Interaction techniques based on graphical user interfaces [GUI]
    • G06F3/0487—Interaction techniques based on graphical user interfaces [GUI] using specific features provided by the input device, e.g. functions controlled by the rotation of a mouse with dual sensing arrangements, or of the nature of the input device, e.g. tap gestures based on pressure sensed by a digitiser
    • G06F3/0488—Interaction techniques based on graphical user interfaces [GUI] using specific features provided by the input device, e.g. functions controlled by the rotation of a mouse with dual sensing arrangements, or of the nature of the input device, e.g. tap gestures based on pressure sensed by a digitiser using a touch-screen or digitiser, e.g. input of commands through traced gestures
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/80—Data visualisation

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  • Engineering & Computer Science (AREA)
  • Theoretical Computer Science (AREA)
  • General Engineering & Computer Science (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Computing Systems (AREA)
  • Chemical & Material Sciences (AREA)
  • Data Mining & Analysis (AREA)
  • Human Computer Interaction (AREA)
  • Physics & Mathematics (AREA)
  • General Physics & Mathematics (AREA)
  • User Interface Of Digital Computer (AREA)

Abstract

Systems, methods, and apparatus are provided that allow a user to draw and edit a chemical structure by using one or more gestures performed on an input interface, such as a touch pad or touch screen. For example, the user may assign an atom label to a chemical structure representation by performing a press and tap gesture, change a chemical bond characteristic in the chemical structure representation by performing a tap gesture, and/or lengthen a molecular chain in the chemical structure representation by performing a drag gesture. The user may also rotate the chemical structure representation in the graphical display by performing one or more rotation gestures.

Description

For using touch and gesture, draw system, the method and apparatus of chemical constitution
Technical field
In various embodiments, the present invention relates to system, the method and apparatus for drawing chemical constitution.More particularly, describe herein for using the drawing tool based on touch and gesture to produce and edit example system, the method and apparatus of the expression of chemical constitution.
Background technology
Chemical constitution presents the studied and educational institution of software and is widely used in and describes paid close attention to chemical constitution and chemical reaction.Be different from chemical formula or chemical name, structural formula provides the diagrammatic representation of molecular structure.The mode that figure chemistry representation can cannot be accomplished with chemical formula is indicated Atomic Arrangement.
For drawing and edit on computers the current method of chemical constitution, utilize mouse-driven or touch pads order, described order comprises the shown menu item in sensing and click graphical user interface.The existing chemical constitution that is used for flat computer and other portable computing (for example, portable phone) presents ' application program (app) ' and utilizes identical menu-drive example.In general, these modes need many manual operations and not directly perceived.
Need for drawing in the touch-screen at electronic installation or touch pads and the more efficiently and intuitively user interface of editor's chemical constitution.Specific needs finger from user in touch-screen or touch pads receives gesture input directly perceived and utilizes described input to produce and edit electronic system and device that chemical constitution represents.
Summary of the invention
Describe herein and allow user for example, to draw more intuitively and edit the system of chemical constitution, the various embodiment of method and apparatus at upper one or more root finger that uses of inputting interface (touch pads or touch-screen).In various embodiments, described system, method and apparatus utilization or comprise flat computer, portable telephone device or can receive from user's finger any other computer installation or the system of input.Described system, method and apparatus have application in the various industries of generation and edit structure formula, for example reagent industry, Publishing Industry and/or Webpage search industry.Directly perceived by being incorporated to, be easy to the gesture carried out, described system described herein, method and apparatus are provided for drawing and the efficiently and accurately instrument of editor's chemical constitution.
In general, in one aspect in, embodiments of the invention be characterized as a kind of figured equipment for generation of chemical constitution.User can utilize described equipment by execution, to be pressed and rapped gesture and atomic tag is assigned to chemical constitution represents.Described equipment comprises: touch pads or touch-screen, and it is configured to receive input from user; (b) storer, it is for storing the code of defined instruction collection; And (c) processor, it is for carrying out described instruction set.Described code packages is containing chemical constitution drafting module, and it is configured to: the expression of chemical constitution (i) is provided on graphic alphanumeric display; (ii) receive the user who sends corresponding to the position of the selected atom site in representing corresponding to chemical constitution on touch pads or touch-screen and press the first signal of gesture; (iii) receive the secondary signal of rapping gesture on touch pads or touch-screen corresponding to the user who sends; (iv), after receiving described secondary signal, be engraved in the context menu that comprises a plurality of atomic tags is provided on described graphic alphanumeric display; (v) receive the 3rd signal corresponding to user's selection of the one in atomic tag; And (vi) in graphic alphanumeric display, upgrade chemical constitution and represent to comprise selected atomic tag with the selected atom site place in chemical constitution represents.
In certain embodiments, described equipment comprises touch-screen and described touch-screen comprises graphic alphanumeric display.In a preferred embodiment, described context menu is got rid of on one's own initiative in the situation that be included in the selected atom site place of described chemical constitution in representing and will cause at the atomic tag of impossible structure chemically.The position of the selected atom site during the location optimization that the user who sends on touch pads or touch-screen raps gesture approaches and represents corresponding to chemical constitution on touch pads or touch-screen.
In another aspect, embodiments of the invention be characterized as a kind of goods, it has the figured computer-readable program part for generation of chemical constitution embodying thereon.User can press and rap gesture by execution and atomic tag is assigned to chemical constitution represents.Described goods comprise computer-readable instruction, its for: the expression of chemical constitution (i) is provided on graphic alphanumeric display; (ii) receive the user who sends corresponding to the position of the selected atom site in representing corresponding to chemical constitution on touch pads or touch-screen and press the first signal of gesture; (iii) receive the secondary signal of rapping gesture on touch pads or touch-screen corresponding to the user who sends; (iv), after receiving described secondary signal, be engraved in the context menu that comprises a plurality of atomic tags is provided on described graphic alphanumeric display; (v) receive the 3rd signal corresponding to user's selection of the one in atomic tag; And (vi) in graphic alphanumeric display, upgrade chemical constitution and represent to comprise selected atomic tag with the selected atom site place in chemical constitution represents.To the description of the element of above embodiment, also can be applied in this respect of the present invention.
In another aspect, embodiments of the invention is characterized as a kind of figured computer implemented method that produces chemical constitution.User can use described method by execution, to be pressed and rapped gesture and atomic tag is assigned to chemical constitution represents.Described computer implemented method comprises following steps: the expression of chemical constitution (i) is provided on graphic alphanumeric display; (ii) receive the user who sends corresponding to the position of the selected atom site in representing corresponding to chemical constitution on touch pads or touch-screen and press the first signal of gesture; (iii) receive the secondary signal of rapping gesture on touch pads or touch-screen corresponding to the user who sends; (iv), after receiving described secondary signal, be engraved in the context menu that comprises a plurality of atomic tags is provided on described graphic alphanumeric display; (v) receive the 3rd signal corresponding to user's selection of the one in atomic tag; And (vi) in graphic alphanumeric display, upgrade chemical constitution and represent to comprise selected atomic tag with the selected atom site place in chemical constitution represents.To the description of the element of above embodiment, also can be applied in this respect of the present invention.
In another aspect, the present invention relates to a kind of figured equipment for generation of chemical constitution.User can utilize described equipment to rap gesture by execution to change the chemical bond characteristics of chemical constitution in representing.Described equipment comprises: (a) touch pads or touch-screen, and it is configured to receive input from user; (b) storer, it is for storing the code of defined instruction collection; And (c) processor, it is for carrying out described instruction set.Described code packages is containing chemical constitution drafting module, and it is configured to: the expression of chemical constitution (i) is provided on graphic alphanumeric display; (ii) receive the first user of sending corresponding to the position of the selected chemical bond position in representing corresponding to chemical constitution on touch pads or touch-screen and rap the first signal of gesture; And (iii) after receiving described first signal, at once upgrade the expression of the chemical bond of the selected chemical bond position that chemical constitution represents.To the description of the element of above embodiment, also can be applied in this respect of the present invention.
In certain embodiments, described chemical constitution drafting module is configured at once to switch after receiving the signal that raps gesture corresponding to the user who repeats the context that the bond order by selected chemical bond position represents and selects.In one embodiment, bond order represents context is selected initiatively to get rid of in the situation that be included in the selected chemical bond position of described chemical constitution in representing and will cause at the bond order of impossible structure chemically.Described chemical constitution drafting module is preferably further configured to, receiving after the second user who sends corresponding to the position of the selected chemical bond position in representing corresponding to chemical constitution on touch pads or touch-screen raps the secondary signal of gesture, at once upgrade the stereochemical expression of selected chemical bond position.In certain embodiments, described chemical constitution drafting module is configured at once to switch after receiving the signal that raps gesture corresponding to the user who repeats the context that the stereochemistry by selected chemical bond position represents and selects.Described chemical constitution drafting module is preferably configured to distinguish that first user raps gesture and the second user raps gesture, and one of them gesture is provided by a finger, and another gesture is provided by two or two above fingers.
In another aspect, embodiments of the invention be characterized as a kind of goods, it has the figured computer-readable program part for generation of chemical constitution embodying thereon.User can utilize institute's goods to rap gesture by execution to change the chemical bond characteristics of described chemical constitution in representing.Described goods comprise computer-readable instruction, its for: the expression of chemical constitution (i) is provided on graphic alphanumeric display; (ii) receive the first user of sending corresponding to the position of the selected chemical bond position in representing corresponding to chemical constitution on touch pads or touch-screen and rap the first signal of gesture; And (iii) after receiving described first signal, at once upgrade the expression of the chemical bond of the selected chemical bond position that described chemical constitution represents.To the description of the element of above embodiment, also can be applied in this respect of the present invention.
In another aspect, the present invention relates to a kind of figured computer implemented method that produces chemical constitution.User can utilize described method to rap gesture by execution to change the chemical bond characteristics of chemical constitution in representing.Described computer implemented method comprises following steps: the expression of chemical constitution (i) is provided on graphic alphanumeric display; (ii) receive the first user of sending corresponding to the position of the selected chemical bond position in representing corresponding to chemical constitution on touch pads or touch-screen and rap the first signal of gesture; And (iii) after receiving described first signal, at once upgrade the expression of the chemical bond of the selected chemical bond position that described chemical constitution represents.To the description of the element of above embodiment, also can be applied in this respect of the present invention.
In another aspect, embodiments of the invention is characterized as a kind of figured equipment for generation of chemical constitution.User can utilize described equipment to extend by carrying out drag gesture the strand that chemical constitution represents.Described equipment comprises: (a) touch pads or touch-screen, and it is configured to receive input from user; (b) storer, it is for storing the code of defined instruction collection; And (c) processor, it is for carrying out described instruction set.Described code packages is containing chemical constitution drafting module, and it is configured to: the expression of chemical constitution (i) is provided on graphic alphanumeric display; (ii) receive the signal of the user's drag gesture send corresponding to the position of the selected atom site in representing corresponding to chemical constitution on touch pads or touch-screen, wherein said user's drag gesture comprises and drags length; And (iii) after receiving described signal, at once by extend strand from selected atom site, upgrade described chemical constitution and represent, the wherein said length through extending strand is corresponding to the described length that drags.To the description of the element of above embodiment, also can be applied in this respect of the present invention.
In another aspect, embodiments of the invention be characterized as a kind of goods, it has the figured computer-readable program part for generation of chemical constitution embodying thereon.User can utilize described goods to extend by carrying out drag gesture the strand that chemical constitution represents.Described goods comprise computer-readable instruction, and it provides the expression of chemical constitution on graphic alphanumeric display for (i); (ii) receive the signal of the user's drag gesture send corresponding to the position of the selected atom site in representing corresponding to chemical constitution on touch pads or touch-screen, wherein said user's drag gesture comprises and drags length; And (iii) after receiving described signal, at once by extend strand from selected atom site, upgrade described chemical constitution and represent, the wherein said length through extending strand is corresponding to the described length that drags.To the description of the element of above embodiment, also can be applied in this respect of the present invention.
In another aspect, the present invention relates to a kind of figured computer implemented method that produces chemical constitution.User can utilize described method to extend by carrying out drag gesture the strand that chemical constitution represents.Described computer implemented method comprises following steps: the expression of chemical constitution (i) is provided on graphic alphanumeric display; (ii) receive the signal of the user's drag gesture send corresponding to the position of the selected atom site in representing corresponding to chemical constitution on touch pads or touch-screen, wherein said user's drag gesture comprises and drags length; And (iii) after receiving described signal, at once by extend strand from selected atom site, upgrade described chemical constitution and represent, the wherein said length through extending strand is corresponding to the described length that drags.To the description of the element of above embodiment, also can be applied in this respect of the present invention.
In another aspect, embodiments of the invention is characterized as a kind of figured equipment for generation of chemical constitution.User can utilize described equipment to represent by carrying out rotate gesture rotation chemical constitution.Described equipment comprises: (a) touch pads or touch-screen, and it is configured to receive input from user; (b) storer, it is for storing the code of defined instruction collection; And (c) processor, it is for carrying out described instruction set.Described code packages is containing chemical constitution drafting module, it is configured to the expression that (i) provides chemical constitution on graphic alphanumeric display, and (ii) receive corresponding on touch pads or touch-screen the position representing corresponding to chemical constitution or near at least one signal in first, second and third user's rotate gesture of sending.Described first user rotate gesture comprise when user with second finger contact touch pads of first of first hand finger and second hand or touch-screen and around the point between described touch pads or the above first finger of touch-screen and described second finger in common sense of rotation described in translation both hands when first finger and described second finger rotate.Described second user's rotate gesture comprises position contact touch pads or the touch-screen when user's atom site in representing corresponding to chemical constitution with first finger, with second finger contact touch pads or touch-screen and the grappling rotation during with second finger of circular arc translation around the position of the selected atom site in representing corresponding to chemical constitution on touch pads or touch-screen.The both hands that the 3rd user's rotate gesture comprises when user drags described two piece finger with two finger contact touch pads or touch-screen and along touch pads or touch-screen with circular arc in the position corresponding to chemical constitution refer to rotation.Described chemical constitution drafting module is also configured to (iii) after receiving described signal, at once upgrades the position of rotation that chemical constitution represents.To the description of the element of above embodiment, also can be applied in this respect of the present invention.
In certain embodiments, described chemical constitution drafting module is configured to by the some rotation chemical constitution around corresponding to the described point between first finger and second finger on touch pads or touch-screen, upgrade the position of rotation that chemical constitution represents in response to first user rotate gesture.In one embodiment, described chemical constitution drafting module is configured in response to second user's rotate gesture by upgrading around selected atom site rotation chemical constitution the position of rotation that chemical constitution represents.In certain embodiments, described chemical constitution drafting module is configured to by the rotation of the central point in fact chemical constitution around chemical constitution, upgrade the position of rotation that chemical constitution represents in response to the 3rd user's rotate gesture.
In another aspect, embodiments of the invention relate to a kind of goods, and it has the figured computer-readable program part for generation of chemical constitution embodying thereon.User can utilize described goods to represent by carrying out rotate gesture rotation chemical constitution.Described goods comprise computer-readable instruction, it provides the expression of chemical constitution on graphic alphanumeric display for (i), and (ii) receive corresponding on touch pads or touch-screen the position representing corresponding to chemical constitution or near at least one signal in first, second and third user's rotate gesture of sending.Described first user rotate gesture comprise when user with second finger contact touch pads of first of first hand finger and second hand or touch-screen and around the point between described touch pads or the above first finger of touch-screen and described second finger in common sense of rotation described in translation both hands when first finger and described second finger rotate.Described second user's rotate gesture comprises position contact touch pads or the touch-screen when user's atom site in representing corresponding to chemical constitution with first finger, with second finger contact touch pads or touch-screen and the grappling rotation during with second finger of circular arc translation around the position of the selected atom site in representing corresponding to chemical constitution on touch pads or touch-screen.The both hands that described the 3rd user's rotate gesture comprises when user drags described two piece finger with two finger contact touch pads or touch-screen and along touch pads or touch-screen with circular arc in the position corresponding to chemical constitution refer to rotation.Described goods also comprise computer-readable instruction, and it after receiving described signal, upgrades the position of rotation that chemical constitution represents for (iii) at once.To the description of the element of above embodiment, also can be applied in this respect of the present invention.
In another aspect, the present invention relates to a kind of figured computer implemented method that produces chemical constitution.User can utilize described method to represent by carrying out rotate gesture rotation chemical constitution.Described computer implemented method comprises following steps: the expression of chemical constitution (i) is provided on graphic alphanumeric display, and (ii) receive corresponding on touch pads or touch-screen the position representing corresponding to chemical constitution or near at least one signal in first, second and third user's rotate gesture of sending.Described first user rotate gesture comprise when user with second finger contact touch pads of first of first hand finger and second hand or touch-screen and around the point between described touch pads or the above first finger of touch-screen and described second finger in common sense of rotation described in translation both hands when first finger and described second finger rotate.Described second user's rotate gesture comprises position contact touch pads or the touch-screen when user's atom site in representing corresponding to chemical constitution with first finger, with second finger contact touch pads or touch-screen and the grappling rotation during with second finger of circular arc translation around the position of the selected atom site in representing corresponding to chemical constitution on touch pads or touch-screen.The both hands that described the 3rd user's rotate gesture comprises when user drags described two piece finger with two finger contact touch pads or touch-screen and along touch pads or touch-screen with circular arc in the position corresponding to chemical constitution refer to rotation.Described method also comprises following steps (iii) after receiving described signal, at once upgrades the position of rotation that chemical constitution represents.To the description of the element of above embodiment, also can be applied in this respect of the present invention.
In another aspect, embodiments of the invention relate to a kind of figured computer implemented method that produces chemical constitution.User can utilize described method to pinch pulling-down by execution to put gesture editing chemical constitution and represent.Described computer implemented method comprises following steps: the expression of chemical constitution (i) is provided on graphic alphanumeric display; (ii) receive the first signal corresponding to user's multi-finger gesture of sending in the position representing corresponding to chemical constitution on touch pads or touch-screen; And (iii) after receiving described first signal, at once (A) provides the work view that chemical constitution represents on graphic alphanumeric display, wherein said work view can be independently approached the individual atom of chemical constitution in representing and/or key through convergent-divergent by user's finger tip, and the full view that (B) provides chemical constitution to represent in the corner of graphic alphanumeric display.To the description of the element of above embodiment, also can be applied in this respect of the present invention.
In certain embodiments, described method comprises following steps: (iv) receive the secondary signal that the user who sends corresponding to the position of the atom in representing corresponding to chemical constitution in work view on touch pads or touch-screen or key raps gesture; And (v) after receiving described secondary signal, in described position, according to the selection from the menu on graphic alphanumeric display, upgrade chemical constitution and represent, the expression that wherein said menu comprises chemical constitution element.In certain embodiments, the chemical constitution in work view represents transparent at least partly.Multi-finger gesture can comprise pinches the pulling-down gesture of letting go.In one embodiment, work view is movable and full view is inactive.Indicate the sketch plan on the border that the current chemical constitution that can observe in view in work represents to be superimposed upon on full view.
In another aspect, embodiments of the invention is characterized as a kind of figured computer implemented method that produces chemical constitution.User can utilize described method to pinch handle by execution will definitely two chemical constitutions to represent to be bonded together.Described computer implemented method comprises following steps: the expression of the first chemical constitution and the expression of the second chemical constitution (i) are provided on graphic alphanumeric display; (ii) receive the signal of pinching handle gesture on touch pads or touch-screen corresponding to the user who sends; And (iii) after receiving described signal, be engraved in described first and second structural element place or near expression by the expression of the first chemical constitution and the second chemical constitution is bonded together, to produce the expression of the 3rd chemical constitution.The described handle gesture of pinching originates from primary importance and the second place.Described primary importance is corresponding to the first structural element in the expression of the first chemical constitution, and the described second place is corresponding to the second structural element in the expression of the second chemical constitution.To the description of the element of above embodiment, also can be applied in this respect of the present invention.
In certain embodiments, described first and second structural element comprises atom and/or key.In one embodiment, described method comprises according to the joint expression of the first chemical constitution of one group of chemical constitution rule and the expression of described the second chemical constitution.
In another aspect, embodiments of the invention is characterized as a kind of figured computer implemented method that produces chemical constitution.User can utilize described method to throw gesture by execution two chemical constitutions are represented to be bonded together.Described computer implemented method comprises following steps: the expression of chemical constitution (i) is provided on graphic alphanumeric display; (ii) on described graphic alphanumeric display, provide menu, the expression that wherein said menu comprises chemical constitution element; (iii) receive and rap the first signal of gesture corresponding to the user who sends at the primary importance place of the target representing corresponding to chemical constitution on touch pads or touch-screen; (iv) receive the secondary signal of throwing gesture on touch pads or touch-screen corresponding to the user who sends, wherein said throwing gesture originates from corresponding to the second place of the expression of the chemical constitution element in menu and moves in the direction towards primary importance; And (v) after receiving described first and second signal, at once engage the expression that the expression of chemical constitution element and the chemical constitution at target place represent to produce new chemical constitution.To the description of the element of above embodiment, also can be applied in this respect of the present invention.
In certain embodiments, described method comprises the expression and the chemical constitution that according to one group of chemical constitution rule, engage chemical constitution element and represents.In various embodiments, engagement step comprises in response to throwing gesture, on graphic alphanumeric display, the expression of chemical constitution element is pushed to primary importance from the second place.The described gesture of rapping comprises and raps and keep gesture.
In another aspect, the present invention relates to a kind of figured computer implemented method that produces chemical constitution.User can utilize described method to flick gesture rotation chemical constitution by execution to represent.Described computer implemented method comprises following steps: the expression of chemical constitution (i) is provided on graphic alphanumeric display; (ii) receive and rap the first signal of gesture corresponding to the user who sends at the primary importance place representing corresponding to chemical constitution on touch pads or touch-screen; (iii) receive the secondary signal of flicking gesture on touch pads or touch-screen corresponding to the user who sends, the wherein said gesture of flicking originates from the second place and moves on flicking in direction, and the wherein said direction of flicking is orthogonal in fact the line between primary importance and the second place; And (iv) after receiving described first and second signal, at once around turning axle, in the side of flicking, rotate up chemical constitution and represent, wherein said turning axle is perpendicular to graphic alphanumeric display and pass primary importance.To the description of the element of above embodiment, also can be applied in this respect of the present invention.
In certain embodiments, the rotational speed that chemical constitution represents is corresponding to the speed of flicking gesture.In one embodiment, rotation step reduces the rotational speed that chemical constitution represents after being included in and flicking gesture.
In another aspect, embodiments of the invention is characterized as a kind of figured computer implemented method that produces chemical constitution.User can utilize described method to produce by carrying out drag gesture the electronic document that chemical constitution represents.Described computer implemented method comprises following steps: the expression of chemical constitution (i) is provided on graphic alphanumeric display; (ii) receive the first signal corresponding to user's drag gesture of sending in the position of the white space corresponding to representing around chemical constitution on touch pads or touch-screen; (iii) after receiving described first signal, at once (A) expression of translation chemical constitution in the direction corresponding to drag gesture, and (B) on graphic alphanumeric display, provide and discharge drag gesture and will produce the indication of the new electronic document that chemical constitution represents; (iv) receive the secondary signal corresponding to the release of the drag gesture of sending on touch pads or touch-screen; And (v) after receiving secondary signal, at once produce new electronic document.In certain embodiments, the expression that new electronic document comprises chemical constitution.To the description of the element of above embodiment, also can be applied in this respect of the present invention.
The element of the embodiment describing with reference to given aspect of the present invention can be used in the various embodiment of another aspect of the present invention.For instance, the feature of the dependent claims of expection based on independent claims can be used in any one equipment, article, system and/or the method in other independent claims.
Accompanying drawing explanation
The following description of carrying out by reference to accompanying drawing will be clearer and can be understood better above and other target, aspect, feature and advantage of the present invention, wherein:
Fig. 1 is describing that chemical constitution represents and pinching the let go schematic screen shot of gesture of pulling-down for activation structure editing according to illustrative embodiment of the present invention;
Fig. 2 is for describing work view that chemical constitution represents and the schematic screen shot of full view according to illustrative embodiment of the present invention;
Fig. 3 is according to the schematic screen shot of describing the many touches drag gesture for representing in graphic alphanumeric display translation chemical constitution of illustrative embodiment of the present invention;
Fig. 4 is describing for extending the schematic screen shot of the drag gesture of the strand that chemical constitution represents according to illustrative embodiment of the present invention;
Fig. 5 is describing for rotate the schematic screen shot of the both hands rotate gesture that chemical constitution represents at graphic alphanumeric display according to illustrative embodiment of the present invention;
Fig. 6 is describing for rotate the schematic screen shot of the grappling rotate gesture that chemical constitution represents at graphic alphanumeric display according to illustrative embodiment of the present invention;
Fig. 7 is for according to the schematic screen shot of describing to refer to for rotate both hands that chemical constitution represents at graphic alphanumeric display rotate gesture of illustrative embodiment of the present invention;
Fig. 8 and 9 is describing for changing the schematic screen shot of pressing and rapping gesture of the atomic tag that chemical constitution represents according to illustrative embodiment of the present invention;
Figure 10 and 11 is for according to the schematic screen shot of describing to rap for changing the key of the bond order that chemical constitution represents gesture of illustrative embodiment of the present invention;
Figure 12 is for according to the schematic screen shot of describing to rap for changing both hands digital that stereochemistry key arranges gesture of illustrative embodiment of the present invention;
Figure 13 and 14 is describing for engaging the schematic screen shot of pinching handle gesture that two chemical constitutions represent according to illustrative embodiment of the present invention;
Figure 15 is describing for engaging the schematic screen shot of the throwing gesture that two chemical constitutions represent according to illustrative embodiment of the present invention;
Figure 16 is for according to the schematic screen shot of flicking gesture that represents for rotate chemical constitution at graphic alphanumeric display described of illustrative embodiment of the present invention;
Figure 17 and 18 is according to the schematic screen shot of the drag gesture of the electronic document of describing to represent for generation of chemical constitution of illustrative embodiment of the present invention; And
Figure 19 for according to illustrative embodiment of the present invention for drawing or edit the schematic diagram of the system of chemical constitution.
Embodiment
Equipment, the system and method for the invention that expection is advocated contained modification and the adaptation of using from the information development of embodiment described herein.Adaptive and/or the modification of equipment described herein, system and method can be carried out by one of ordinary skill in the art.
Run through this description, at equipment and system, be described as having, contain or comprise specific components in the situation that or in process and method, be described as having, contain or comprise particular step in the situation that, expection exist in addition in fact by or the equipment and system of the present invention that formed by quoted from assembly and existence in fact by or by quoted from treatment step, formed according to process of the present invention and method.
Should be understood that as long as the present invention keeps operating, is unessential for carrying out order of steps or the order of some action.In addition, can carry out two or more steps or action simultaneously.
In general, in various embodiments, for example the present invention relates to, for drawing on computers equipment, the system and method for chemical constitution (, skeleton), described computing machine has the inputting interface mutual with staff.For instance, described computing machine (for example, can be personal computer, workstation, desktop PC ) or portable telephone device.In certain embodiments, described inputting interface is touch-screen or touch pads (for example, mouse pad).For instance, user can be directly and touch screen interaction with editor or be created in the chemical constitution that touches screen display and represent.Alternatively, user can for example, represent to edit or to be created in the upper chemical constitution showing of independent graphic alphanumeric display (, computer monitor) alternately with touch pads.
In certain embodiments, user can edit or produce chemical constitution and represent by carry out many touch gestures on inputting interface.Many touch gestures can be simply to one or two finger contact inputting interfaces to depict specific molecular structure or key pattern, or complicated in complicated mobile sequence with all finger contact inputting interfaces of two hands, this makes us remembering ASL.In one embodiment, specific molecular editor's sequence or action are passed in each motion (no matter be complicated or uncomplicated) of hand and finger, its under scientist's order by computer equipment or System Implementation.
In various embodiments, the user of equipment or system for example, by carrying out gesture (, many touch gestures) with one or more finger tip contact inputting interface.Alternatively, user can be by for example, with one or more other body part (, articulations digitorum manus or hand) or with by user's handling or otherwise device or the object contact inputting interface of fixing are carried out gesture.For instance, user can use hand-held stylus to carry out gesture.Run through this description, in the situation that gesture is described as carrying out with user's finger, expect finger tip, articulations digitorum manus or other body part that described gesture can user and/or carry out with isolated system or the object handled by user.
In certain embodiments, user carries out and raps gesture by rebounding or remove rapidly finger tip with finger tip contact inputting interface and from inputting interface.By contrast, in certain embodiments, user by a certain position with finger tip contact inputting interface and maintain contacting between finger tip and described position and reach the desired time cycle and carry out and rap and keep gesture.
In various embodiments, described equipment, system and method utilize one group of rule to determine whether the desired structural formula of user is chemically effective.In one embodiment, described rule is for preventing that user from producing invalid structural formula.For instance, if user attempts triple bond to add to, chemical constitution represents and described triple bond is infeasible, can stop so triple bond described in user add.Similarly, if user attempts to be introduced in chemically invalid stereochemistry key, arrange, can stop so user to introduce described stereochemistry key and arrange.Similar rule can be used for preventing that user add from will cause the structural element (for example key or atom) in chemically invalid structure to represent to chemical constitution.In one embodiment, described rule determines that for the group just attempting to add to chemical constitution user and represent or the feasible attached position of structural element one or more " buckles into " position.
With reference to figure 1, in certain embodiments, user is by for example, pinching the pulling-down gesture of letting go and carry out activation structure editing upper execution of inputting interface 100 (, touch-screen).User is by sentencing first finger and sentencing second finger contact inputting interface 100 in the second place 104 and carry out and pinch the pulling-down gesture of letting go in primary importance 102.Primary importance 102 and the second place 104 represent 106 position substantially corresponding to the chemical constitution in graphic alphanumeric display or touch-screen.When keeping contact with inputting interface 100, follow user along inputting interface 100, on first direction 108, drag first point and substantially contrary second direction 110 on drag second finger.In one embodiment, as user, just attempting to pull open in graphic alphanumeric display or launching chemical constitution and along inputting interface 100, drag finger as representing 106.
With reference to figure 2, in reception, to pinch pulling-down and let go after gesture, computing machine or electronic installation enter chemical structure editor pattern, and wherein chemical constitution represents that 106 work view 200 provides on graphic alphanumeric display.Work view 200 makes chemical constitution represent that individual atom and/or key in 106 can be approached or be selected independently by user's finger through convergent-divergent.In the corner of graphic alphanumeric display, provide chemical constitution to represent 106 full view 202.Work view 200 is that movable (that is, can by user, be selected, handle and/or edit) and full view 202 be inactive.Sketch plan or context box 204 are superimposed upon on full view 202 to indicate the current chemical constitution that can observe in work view 200 to represent 106 border.In certain embodiments, the chemical constitution in work view 200 represents that 106 is transparent at least partly.
In work view 200, the atom during user can represent by selection chemical constitution or key position are edited chemical constitution and are represented 106.For instance, can rap gesture and select described atom or key position by sending in the position of the atom in view or key corresponding to work on inputting interface.Then, user can select the expression of chemical constitution elements 206 to revise chemical constitution by the menu 208 from graphic alphanumeric display at described atom or key position place to represent 106.For instance, user can be by selecting chemical constitution element 206 rapping inputting interface 100 corresponding to the position of chemical constitution element 206.In one embodiment, select chemical constitution element 206 to add chemical constitution element 206 to chemical constitution at described atom or key position place and represent 106.
With reference to figure 3, in certain embodiments, user uses drag gesture (for example,, in work view) the translation chemical constitutions in graphic alphanumeric display that touch to represent 300 more.User carries out the drag gestures that touch by pointing above 302 contact inputting interfaces 100 in the position that represents 300 corresponding to chemical constitution with two or two more.Then, corresponding to chemical constitution, representing along inputting interface 100, to drag two or two above fingers 302 in the direction 304 of 300 the translation of wanting.For instance, if user wishes in graphic alphanumeric display, chemical constitution to be represented that 300 move to right side, drag to right side along inputting interface 100 by finger 302 so.When chemical constitution represents that 300 while having been wanted position by moving to, from inputting interface 100, remove finger 302.
With reference to figure 4, in certain embodiments, user represents the strand in 300 by carrying out drag gesture and setting up or extend chemical constitution.For carrying out described drag gesture, the position of the atom (for example, atom in alkyl) of user in representing 300 corresponding to chemical constitution is to point 302 contact inputting interfaces 100.Then, along inputting interface 100, with the length corresponding to wanted strand length and direction and direction 304, drag finger 302.When realizing will drag time, from input media 100, remove finger 302.During carrying out drag gesture or afterwards, at selected atom site place, add the expression of strand new or through extending to chemical constitution and represent 300.
In certain embodiments, user comes for example, to transform and learn representation in graphic alphanumeric display (, work view) inward turning by carry out one or more rotate gesture on inputting interface 100.For instance, in the embodiment describing in Fig. 5, user rotates chemical constitution by execution both hands rotate gesture and represents 300.For carrying out both hands rotate gesture, user is with second finger, the 504 contact inputting interfaces 100 of 500 and second hands 506 of first finger of first hand 502.Then, around the pivoting points 508 between 500 and second fingers 504 of first finger on inputting interface 100, in common sense of rotation, drag 500 and second, first finger and pointing 504.Alternatively, can use from two fingers of the same hand and carry out both hands rotate gesture.After receiving both hands rotate gesture, be centered around turning axle that side perpendicular to graphic alphanumeric display is upward through pivoting point 508 and in graphic alphanumeric display, rotate chemical constitution and represent 300.In general, chemical constitution represents that 300 rotation degree is corresponding to first and second root finger 500,504 distances around pivoting point 508 translations.
With reference to figure 6, in certain embodiments, user represents 300 by carrying out grappling rotate gesture rotation chemical constitution.For carrying out grappling rotate gesture, user selects atom site 600 by the position of the atom site 600 in representing 300 corresponding to chemical constitution with first finger, the 602 contact inputting interfaces 100 of first hand 604.Then, user contacts inputting interfaces 100 and along inputting interface 100, with circular arc 610, drags or second finger 606 of translation around first finger 602 with second finger 606 of second hand 608.After receiving grappling rotate gesture, be centered around the turning axle rotation chemical constitution that side perpendicular to graphic alphanumeric display is upward through selected atom site 600 (that is, anchor station) and represent 300.In general, chemical constitution represent 300 rotation degree corresponding to second finger 606 distances around 602 translations of first finger.
With reference to figure 7, in various embodiments, user refers to that by carrying out both hands rotate gesture rotation chemical constitution represents 300.For carrying out both hands, refer to rotate gesture, user points 700 touch input means 100 in the position that represents 300 corresponding to chemical constitution with two (or more than two), and with circular arc 702, drags two fingers 700 around pivoting point 704 along inputting interface 100.In exemplary embodiments, user using the same hand forefinger and middle abutment inputting interface 100 and finger and hand are moved and form circular arc 702 along inputting interface 100 as rigid body.In this way, the distance between two fingers 700 and/or orientation can keep constant in fact during execution both hands refer to rotate gesture.Receiving after both hands refer to rotate gesture, be centered around the turning axle rotation chemical constitution that side perpendicular to graphic alphanumeric display is upward through pivoting point 704 and represent 300.In general, chemical constitution represents that 300 rotation degree is corresponding to two finger 700 distances of advancing along circular arc.In certain embodiments, when the one in user's finger moves with circular arc along inputting interface 100, described system, Apparatus and method for pick out user is just asking chemical constitution to represent 300 rotation.By contrast, refer again to Fig. 3, when the one in user's finger is for example, with straight line (, to the right, left, up or down) mobile along inputting interface 100, described system, Apparatus and method for can pick out user is just asking chemical constitution to represent 300 translation.
In the embodiment describing in Fig. 8 and 9, user is pressed and is rapped gesture change chemical constitution and represents the atomic tag in 300 by execution.For carrying out, press and rap gesture, inputting interface 100 is pressed with first finger 800 in the position of the atom site 802 of user in representing 300 corresponding to chemical constitution.When pressing inputting interface 100 with first finger 800, user raps inputting interface 100 with second finger 804.800 and second fingers 804 of first finger can be from the same hand or from different hands.After sending from second finger 804 rap, on graphic alphanumeric display, provide the context menu 806 of the selection with atomic tag 808.With reference to figure 9, now user can be by selecting the one in atomic tag 808 rapping or contact inputting interface 100 corresponding to the position of wanted atomic tag 808.After selecting atomic tag 808, at atom site 802 places, add atomic tag 808 to chemical constitution and represent 300.In one embodiment, for remove context menu 806 from graphic alphanumeric display, user can rap or contact inputting interface 100 corresponding to the position outside context menu 806.
With reference to Figure 10 and 11, in certain embodiments, user raps gesture change chemical constitution by execute key and represents the bond order in 300.User is by rapping inputting interface 100 and come execute key to rap gesture to point 1000 in the position of the chemical bond 1002 in representing 300 corresponding to chemical constitution.Along with rapping continuously each time on inputting interface 100, the level of key 1002 is switched (for example, increasing by one).The expression (as shown in Figure 10) of for instance, rapping singly-bound 1002 can change the expression (as Figure 11 shows) of two keys 1100.Further rap and described expression can be become to triple bond or becomes singly-bound again.As mentioned, described equipment, system and method can be carried out validity check the key table of each type on graphic alphanumeric display is shown in is chemically effective to guarantee to be presented at.For instance, can prevent that user is chosen in chemically invalid bond order.
With reference to Figure 12, in various embodiments, user raps gesture and changes chemical constitution and represent that the stereochemistry key in 300 arranges by carrying out both hands digital.User carries out both hands digital and raps gesture by rapping inputting interface 100 with two (or more than two) finger 1200 in the position of the chemical bond 1202 in representing 300 corresponding to chemical constitution.The expression of for instance, rapping singly-bound with two fingers can be shown key table to become wedge key.Further rap and wedge key can be represented to become hash or Bending Bond represents.In one embodiment, along with each time continuously two finger rap, key table shows that switching the context representing by stereochemistry selects.As mentioned, described equipment, system and method can prevent that user is chosen in chemically invalid stereochemistry and represents.
With reference to Figure 13 and 14, in certain embodiments, user pinches handle by execution and will definitely two chemical constitutions represent to be bonded together.User is by sentencing first finger contact inputting interface 100 and sentencing second finger contact inputting interface 100 in the second place 1304 that represents 1306 corresponding to the second chemical constitution and carry out and pinch handle gesture in the primary importance 1300 that represents 1302 corresponding to the first chemical constitution.In one embodiment, user is with above finger contact primary importance 1300 and/or a second place 1304.Then, user pinches first and second root finger to draw or drag together along inputting interface 100.With reference to Figure 14, after finger is pinched being pulled in together, first and second chemical constitution is represented to 1302,1306 snappings or is bonded together to form new chemical constitution represent 1400.In described embodiment, user initiates to pinch handle gesture at key position 1402 places by the chemical bond place in first and second chemical constitution represents 1302,1,306 two chemical constitutions is represented to 1302,1306 are bonded together.Alternatively, user can initiate to pinch handle gesture two chemical constitutions are represented to 1302,1306 are bonded together at atom site place in atom site.As mentioned, can prevent that user from engaging two chemical constitutions and representing that 1302,1306 to be created in chemically invalid representation.
With reference to Figure 15, in certain embodiments, user throws gesture by execution two chemical constitutions is represented to be bonded together.User raps or presses inputting interface 100 and carry out throwing gesture by sentence first finger in the primary importance that represents the target 1500 on 1502 corresponding to chemical constitution.Once by rapping or press primary importance select target 1500, user just sentences second finger contact inputting interface 100 in the second place of the chemical constitution element representation 1504 corresponding in menu 1506.Then, user throws second finger in the direction 1508 corresponding to target 1500 along inputting interface 100.In one embodiment, as user just attempting to cross over graphic alphanumeric display head for target 1500 is thrown or slide construction element representation 1504 as Finger-Flicking.In general, for carrying out, flick second whole distance that finger is not advanced from the second place to primary importance.But, for instance, second finger can advance whole distance pact half or still less.Receiving from after the flicking of second finger, can structural element represented at target 1500 places to 1504 add chemical constitution to and represent 1502.As mentioned, described equipment, system and method can represent that 1504 represent 1502 be added on and prevent structural element to represent that 1504 add chemical constitution to and represent 1502 in chemically infeasible situation to chemical constitution at structural element.In one embodiment, after the flicking of second finger, structural element represents that 1504 leap graphic alphanumeric displays are pushed to chemical constitution from menu 1506 and represent 1502.
In the embodiment describing in Figure 16, user flicks gesture rotation chemical constitution by execution and represents 1600.User by inputting interface 100 corresponding in chemical constitution, represent on 1600 or near the primary importance of pivoting point 1604 in rap and keep first finger 1602 to carry out and flick gesture.Then, user is corresponding to flicking and flicking second finger in direction 1608 with second finger contact inputting interface 100 and along inputting interface 100 in promoting the second place of point 1606.In one embodiment, flick direction 1608 and be orthogonal in fact the line 1610 between primary importance and the second place.Receiving from after the flicking of second finger, chemical constitution represents that 1600 are centered around the turning axle rotation that is upward through pivoting point perpendicular to the side of graphic alphanumeric display.In general, chemical constitution represents 1600 be rotated in to flick on reverse 1608 with the initial velocity corresponding to the speed of flicking and occur.In one embodiment, after flicking, chemical constitution represents that 1600 rotational speed for example, decelerates to zero from initial velocity within the cycle (, being less than approximately three seconds) sometime.
With reference to Figure 17 and 18, in certain embodiments, user produces by carrying out drag gesture the electronic document that chemical constitution represents.User is by carrying out drag gesture corresponding to the position that represents 1702 white space around chemical constitution to point 1700 contact inputting interfaces 100.Then, as user, just attempting chemical constitution to represent that 1702 slide into as the edge of graphic alphanumeric display, user drags finger 1700 along inputting interface 100 on drawing direction 1704.Drawing direction 1704 can be any direction along graphic alphanumeric display, for example left (as depicted), to the right, up or down.With reference to Figure 18, after receiving drag gesture, chemical constitution represent 1702 on drawing direction 1704 along graphic alphanumeric display translation, and in graphic alphanumeric display, provide and discharge drag gesture and will produce the indication 1800 of new electronic document.In described embodiment, indication 1800 is the word message of arrow and statement " release is to produce new document ".Alternatively, indication 1800 can comprise any symbol, word or its combination.Then, user removes finger 1700 and produces new electronic document from inputting interface 100.Described new electronic document can comprise that chemical constitution represents 1702, chemical constitution represents that a part of 1702, different chemical constitutions represent (for example, template representation) or do not comprise chemical constitution to represent.
In certain embodiments, equipment described herein, system and method comprise for generation of and show one group of chemical cleaning rule that chemical constitution represents.In various embodiments, the cleaning of described chemical cleaning rule execution architecture, for instance, described structure cleaning comprises regular bond distance, execution overall situation orientation, standardization ring exterior angle, regular loop systems, the perception (for example,, to distinguish loop systems and catenary system) of execution ring repeatedly, produces catenary system and chain angle and/or generation loop systems.Loop systems produces and can comprise: (i) identify any seed atom; (ii) use (for example) 180 – (360/R) to calculate substantially the angle demand of atom, wherein R is radius; And (iii) use angle demand that adjacent atom is placed in loop systems.In one embodiment, the special circumstances angle of application bridge joint and emerging system.These structure method for cleaning can be used for producing graphic from SMILES, InChi, chemical name (chemical names) etc.The structure of drawing with user for the exchange method of execution architecture cleaning in various embodiments, starts.Then, user can repeatedly apply exchange method to realize progressively refining.
In various embodiments, user controls completely by the font selection, font size and/or the font that represent for chemical constitution.The template from industry standard periodical and tissue can be utilized or comprise to font.It is wide that these templates can comprise particular glyph, font size, bond distance and/or key.In one embodiment, the importance that font is disposed is that key blocks.For instance, the key that engages word can be through particular procedure, and font is convertible into bitmap and by analysis, and can be with the radial search of bitmap according to blocking key with font gauged distance apart.
In certain embodiments, key is plotted as 6 yuan of shape changeables.Can use key pruning algorithm according to font mitered wedge.
Figure 19 describe according to illustrative embodiment of the present invention for drawing or edit the system 1900 of chemical constitution.System 1900 comprises client node 1902, server node 1904, database 1906 and comprises network 1908 for the communication realizing between them.As described, server node 1904 can comprise drafting module 1910.
For instance, network 1908 can be LAN (Local Area Network) (LAN) (for example company's Intranet or laboratory Intranet), Metropolitan Area Network (MAN) (MAN) or wide area network (WAN) (for example, the Internet).Each in client node 1902, server node 1904 and database 1906 can be connected to network 1908 by various connections, described connection including but not limited to standard phone line, LAN or wide-area network link (for example, T1, T3,56kb, X.25), broadband connection (for example, ISDN, frame relay, ATM) or wireless connections.In addition, described connection can be used various communication protocol (for example, HTTP, TCP/IP, IPX, SPX, NetBIOS, NetBEUI, SMB, Ethernet, ARCNET, Fiber Distributed Data Interface (FDDI), RS232, IEEE 802.11, IEEE 802.11a, IEEE 802.11b, IEEE 802.11g and direct asynchronous connection) to set up.
Client node 1902 can be the personal computer of any type, terminal based on window, network computer, wireless device, information appliance, RISC power P C, X device, workstation, mini-computer, host computer, flat computer, personal digital assistant, Set Top Box, cellular phone, handheld apparatus, or can to user's (for example AC) presentation information of client node 1902 and/data can for example, receive other calculation element of order again from user's (AC) of client node 1902.For instance, client node 1902 (for example comprises graphics device, touch-screen or computer monitor), data input device (for example, keyboard, touch-screen or mouse pad), permanent and/or volatile storage (for example, computer memory), processor and mouse.In one embodiment, for instance, client node 1902 comprises web browser (INTERNET EXPLORER (explorer) program of for example being developed by Redmond, Washington Microsoft) to be connected to WWW.
For its part, server node 1904 can be and can (for example) via network 1908, from client node 1902, receives information/data and/or information/data is delivered to client node 1902 and can inquires, from server node 1904, receive information/data and to any calculation element of server node 1904 delivery informations/data.For instance, as below further explained, server node 1904 can (for example receive input from the user of client node 1902, many touch gestures), according to described input, produce or edit chemical constitution and represent, and present or show that chemical constitution represents to user at client node 1902 places.Server node 1904 can comprise processor and permanent and/or volatile storage, for example computer memory.
Server node 1904 can be can be stored and management data is collected any calculation element of (for example representing relevant data to chemical constitution).For instance, it is " the system for the treatment of document with recognition structure that chemical constitution represents to have the title of applying on May 3rd, 2011, method and apparatus (Systems, Methods, and Apparatus for Processing Documents to Identify Structures) " the 13/100th, the title of No. 217 co-pending U.S. patent application case and application on September 21st, 2011 is " for promoting chemico-analytic system, method and apparatus " the 13/239th, the type of describing in No. 069 co-pending U. S. application case, the mode that the announcement of described application case is quoted is in full incorporated herein.
As used herein, term " server node " is widely used in and refers to any information repository.The data that are stored in server node 1904 can gather from server node 1904 by any way.In one embodiment, utilize index and Structure Identification algorithm to carry out and gather, the gibberish of finding by inspections and described gibberish is correlated with the data that collect are linked together.
The drafting module 1910 of server node 1904 can be embodied as can provide functional any software program described herein and/or hardware unit, for example special IC (ASIC) or field programmable gate array (FPGA).Yet, those skilled in the art will appreciate that, illustrated module 1910 and the tissue of server node 1904 are conceptual but not clear and definite requirements.For instance, should be understood that in fact drafting module 1910 can be embodied as a plurality of modules, in fact the function of being carried out by individual module is as described in this article carried out by a plurality of modules.
Although do not show in Figure 19, but each in client node 1902, server node 1904 and database 1906 also can comprise the transceiver (or individual receivers and transmitter) of himself, described transceiver can receive and launch communication, described communications packets for example, containing request, response and order (, inter-processor communication and networking communication).Described transceiver (or individual receivers and transmitter) can be embodied as separately hardware unit or be embodied as the software module with hardware interface.
Those skilled in the art also will understand, and Figure 19 is that the simplified illustration of system 1900 and its so describe to promote the explanation to embodiments of the invention.In addition, can without departing from the spirit or scope of the invention in the situation that, revise in every way system 1900.For instance, be different from individual server node 1904 and implement, drafting module 1910 is alternately implemented and the direct communication or via network 1908 or via another additional networks (not showing) communication each other of this type of calculation element different calculation elements (not showing) are upper.In another example again, functional in fact can the residing on server node 1904 of server node 1904 (for example, implemented) in its computer memory.Additional option be make server node 1904 and/or database 1906 for client node 1902 be local (make its all can direct communication in the situation that not using network 1908) or make server node 1904 and/or database 1906 functionally on client node 1902, implement (for example, drafting module 1910 and/or server node 1904 being resided on client node 1902).So, the system in Figure 19 1900 to describe be nonrestrictive.
In certain embodiments, system 1900 permission users are in one or many finger drafting of the upper use of inputting interface (for example touch pads or touch-screen) and edit chemical constitution at client node 1902 and represent.In general, the drafting module 1910 in server node 1904 is configured to represent according to draw or revise chemical constitution from user's input, as above with respect to Fig. 1 to 18 explanations.Then, drafting module 1910 can provide image (for example, pixel set) that chemical constitution represents to present to user on the graphic alphanumeric display at client node 1902.In general, system 1900 can be used for carrying out the whichever of appointing in method described herein.
It shall yet further be noted that one or more computer-readable program that embodiments of the invention can be provided as on one or more goods or embody in one or more goods.For instance, described goods can be any suitable hardware device, for example, and floppy disk, hard disk, CD ROM, CD-RW, CD-R, DVD ROM, DVD-RW, DVD-R, flash memory cards, PROM, RAM, ROM or tape.In general, computer-readable program can be implemented by any programming language.Some examples of spendable language comprise C, C++ or JAVA.Software program can further be translated into machine language or virtual machine instruction and be stored in program file with described form.Then, program file can be stored in one or many person on one or many person in goods or in goods.
Some embodiment of the present invention has above been described.Yet, should clearly note the invention is not restricted to those embodiment, on the contrary, interpolation and the modification of the content of clearly describing are herein also contained in scope of the present invention.In addition, should be understood that without departing from the spirit or scope of the invention in the situation that, the feature of various embodiment described herein be not mutually repel and can various combinations and arrange and exist, even if do not make in this article this type of combination or arrange clear and definite.In fact, without departing from the spirit or scope of the invention in the situation that, those skilled in the art will expect change, modification and other embodiment of content described herein.So, the present invention is not only described and is defined by previous illustrative.

Claims (40)

1. for generation of the figured equipment of chemical constitution, user can press and rap gesture by execution and atomic tag is assigned to described chemical constitution represents whereby, and described equipment comprises:
(a) touch pads or touch-screen, it is configured to receive input from user;
(b) storer, it is for storing the code of defined instruction collection; And
(c) processor, it is for carrying out described instruction set,
Wherein said code comprises chemical constitution drafting module, and it is configured to:
(i) on graphic alphanumeric display, provide the expression of chemical constitution;
(ii) receive the user who sends corresponding to the position of the selected atom site in representing corresponding to described chemical constitution on described touch pads or touch-screen and press the first signal of gesture;
(iii) receive the secondary signal of rapping gesture on described touch pads or touch-screen corresponding to the user who sends;
(iv), after receiving described secondary signal, be engraved in the context menu that comprises a plurality of atomic tags is provided on described graphic alphanumeric display;
(v) receive the 3rd signal corresponding to user's selection of the one in described atomic tag; And
(vi), in described graphic alphanumeric display, upgrade described chemical constitution and represent to comprise described selected atomic tag with the described selected atom site place in described chemical constitution represents.
2. equipment according to claim 1, wherein said equipment comprises that touch-screen and described touch-screen comprise described graphic alphanumeric display.
3. equipment according to claim 1 and 2, wherein said context menu is got rid of on one's own initiative in the situation that be included in the described selected atom site place of described chemical constitution in representing and will cause at the atomic tag of impossible structure chemically.
4. according to the equipment described in arbitrary claim in claim 1 to 3, the position of the described selected atom site during the position that the described user who wherein sends on described touch pads or touch-screen raps gesture approaches and represents corresponding to described chemical constitution on described touch pads or touch-screen.
5. goods, it has the figured computer-readable program part for generation of chemical constitution embodying thereon, user can press and rap gesture by execution and atomic tag is assigned to described chemical constitution represents whereby, and described goods comprise computer-readable instruction, its for:
(i) on graphic alphanumeric display, provide the expression of chemical constitution;
(ii) receive the user who sends corresponding to the position of the selected atom site in representing corresponding to described chemical constitution on touch pads or touch-screen and press the first signal of gesture;
(iii) receive the secondary signal of rapping gesture on described touch pads or touch-screen corresponding to the user who sends;
(iv), after receiving described secondary signal, be engraved in the context menu that comprises a plurality of atomic tags is provided on described graphic alphanumeric display;
(v) receive the 3rd signal corresponding to user's selection of the one in described atomic tag; And
(vi), in described graphic alphanumeric display, upgrade described chemical constitution and represent to comprise described selected atomic tag with the described selected atom site place in described chemical constitution represents.
6. produce a figured computer implemented method for chemical constitution, user can press and rap gesture by execution and atomic tag is assigned to described chemical constitution represents whereby, and described computer implemented method comprises the following steps:
(i) on graphic alphanumeric display, provide the expression of chemical constitution;
(ii) receive the user who sends corresponding to the position of the selected atom site in representing corresponding to described chemical constitution on touch pads or touch-screen and press the first signal of gesture;
(iii) receive the secondary signal of rapping gesture on described touch pads or touch-screen corresponding to the user who sends;
(iv), after receiving described secondary signal, be engraved in the context menu that comprises a plurality of atomic tags is provided on described graphic alphanumeric display;
(v) receive the 3rd signal corresponding to user's selection of the one in described atomic tag; And
(vi), in described graphic alphanumeric display, upgrade described chemical constitution and represent to comprise described selected atomic tag with the described selected atom site place in described chemical constitution represents.
7. for generation of the figured equipment of chemical constitution, user can rap gesture by execution and changes the chemical bond characteristics of described chemical constitution in representing whereby, and described equipment comprises:
(a) touch pads or touch-screen, it is configured to receive input from user;
(b) storer, it is for storing the code of defined instruction collection; And
(c) processor, it is for carrying out described instruction set,
Wherein said code comprises chemical constitution drafting module, and it is configured to:
(i) on graphic alphanumeric display, provide the expression of chemical constitution;
(ii) receive the first user of sending corresponding to the position of the selected chemical bond position in representing corresponding to described chemical constitution on described touch pads or touch-screen and rap the first signal of gesture;
(iii), after receiving described first signal, at once upgrade the expression of the chemical bond of the described selected chemical bond position that described chemical constitution represents.
8. equipment according to claim 7, wherein said chemical constitution drafting module is configured at once to switch after receiving the signal that raps gesture corresponding to the user who repeats the context that the bond order by described selected chemical bond position represents and selects.
9. equipment according to claim 8, the described context that wherein bond order represents is selected initiatively to get rid of in the situation that be included in the described selected chemical bond position of described chemical constitution in representing and will cause at the bond order of impossible structure chemically.
10. according to the equipment described in arbitrary claim in claim 7 to 9, the second user that wherein said chemical constitution drafting module is further configured to send corresponding to the position of the selected chemical bond position in representing corresponding to described chemical constitution on described touch pads or touch-screen in reception upgrades the stereochemical expression of described selected chemical bond position after rapping the secondary signal of gesture at once.
11. equipment according to claim 10, wherein said chemical constitution drafting module is configured at once to switch after receiving the signal that raps gesture corresponding to the user who repeats the context that the stereochemistry by described selected chemical bond position represents and selects.
12. according to the equipment described in claim 10 or 11, wherein said chemical constitution drafting module is configured to distinguish that described first user raps gesture and described the second user raps gesture, one of them gesture is provided by a finger, and another gesture is pointed and provided above by two or two.
13. 1 kinds of goods, it has the figured computer-readable program part for generation of chemical constitution embodying thereon, user can rap gesture by execution and changes the chemical bond characteristics of described chemical constitution in representing whereby, and described goods comprise computer-readable instruction, its for:
(i) on graphic alphanumeric display, provide the expression of chemical constitution;
(ii) receive the first user of sending corresponding to the position of the selected chemical bond position in representing corresponding to described chemical constitution on touch pads or touch-screen and rap the first signal of gesture; And
(iii), after receiving described first signal, at once upgrade the expression of the chemical bond of the described selected chemical bond position that described chemical constitution represents.
14. 1 kinds of figured computer implemented methods that produce chemical constitution, user can rap gesture by execution and changes the chemical bond characteristics of described chemical constitution in representing whereby, and described computer implemented method comprises following steps:
(i) on graphic alphanumeric display, provide the expression of chemical constitution;
(ii) receive the first user of sending corresponding to the position of the selected chemical bond position in representing corresponding to described chemical constitution on touch pads or touch-screen and rap the first signal of gesture; And
(iii), after receiving described first signal, at once upgrade the expression of the chemical bond of the described selected chemical bond position that described chemical constitution represents.
15. 1 kinds of figured equipment for generation of chemical constitution, user can extend the strand that described chemical constitution represents by carrying out drag gesture whereby, and described equipment comprises:
(a) touch pads or touch-screen, it is configured to receive input from user;
(b) storer, it is for storing the code of defined instruction collection; And
(c) processor, it is for carrying out described instruction set,
Wherein said code comprises chemical constitution drafting module, and it is configured to:
(i) on graphic alphanumeric display, provide the expression of chemical constitution;
(ii) receive the signal of the user's drag gesture send corresponding to the position of the selected atom site in representing corresponding to described chemical constitution on described touch pads or touch-screen, wherein said user's drag gesture comprises and drags length; And
(iii) after receiving described signal, at once by upgrading described chemical constitution from described selected atom site prolongation strand, represent, the wherein said length through extending strand is corresponding to the described length that drags.
16. 1 kinds of goods, it has the figured computer-readable program part for generation of chemical constitution embodying thereon, user can extend the strand that described chemical constitution represents by carrying out drag gesture whereby, and described goods comprise computer-readable instruction, its for:
(i) on graphic alphanumeric display, provide the expression of chemical constitution;
(ii) receive the signal of the user's drag gesture send corresponding to the position of the selected atom site in representing corresponding to described chemical constitution on touch pads or touch-screen, wherein said user's drag gesture comprises and drags length; And
(iii) after receiving described signal, at once by upgrading described chemical constitution from described selected atom site prolongation strand, represent, the wherein said length through extending strand is corresponding to the described length that drags.
17. 1 kinds of figured computer implemented methods that produce chemical constitution, user can extend the strand that described chemical constitution represents by carrying out drag gesture whereby, and described computer implemented method comprises the following steps:
(i) on graphic alphanumeric display, provide the expression of chemical constitution;
(ii) receive the signal of the user's drag gesture send corresponding to the position of the selected atom site in representing corresponding to described chemical constitution on touch pads or touch-screen, wherein said user's drag gesture comprises and drags length; And
(iii) after receiving described signal, at once by upgrading described chemical constitution from described selected atom site prolongation strand, represent, the wherein said length through extending strand is corresponding to the described length that drags.
18. 1 kinds of figured equipment for generation of chemical constitution, user can rotate described chemical constitution and represents by carrying out rotate gesture whereby, and described equipment comprises:
(a) touch pads or touch-screen, it is configured to receive input from user;
(b) storer, it is for storing the code of defined instruction collection; And
(c) processor, it is for carrying out described instruction set,
Wherein said code comprises chemical constitution drafting module, and it is configured to:
(i) on graphic alphanumeric display, provide the expression of chemical constitution;
(ii) receive corresponding on described touch pads or touch-screen the position representing corresponding to described chemical constitution or near at least one signal in first, second and third user's rotate gesture of sending, wherein
(A) described first user rotate gesture comprise when described user with touch pads described in second finger contact of first of first hand finger and second hand or touch-screen and around the point between described touch pads or the above first finger of touch-screen and described second finger in common sense of rotation described in translation both hands when first finger and described second finger rotate
(B) described second user's rotate gesture comprises when the position of described user atom site in representing corresponding to described chemical constitution with the first finger contacts described touch pads or touch-screen, with touch pads described in second finger contact or touch-screen and on described touch pads or touch-screen around the position of the selected atom site in representing corresponding to described chemical constitution with grappling rotation during second finger described in circular arc translation, and
(C) described the 3rd user's rotate gesture comprises that the both hands when described user drags described two piece finger with touch pads described in two finger contacts or touch-screen and along described touch pads or touch-screen with circular arc in the position corresponding to described chemical constitution refer to rotation; And
(iii) after receiving described signal, at once upgrade the position of rotation that described chemical constitution represents.
19. equipment according to claim 18, wherein said chemical constitution drafting module is configured in response to described first user rotate gesture the point by the described point around corresponding between described touch pads or the above first finger of touch-screen and described second finger and rotates described chemical constitution and upgrade the described position of rotation that described chemical constitution represents.
20. according to the equipment described in claim 18 or 19, and wherein said chemical constitution drafting module is configured to by rotating described chemical constitution around described selected atom site, upgrade the described position of rotation that described chemical constitution represents in response to described second user's rotate gesture.
21. according to the equipment described in arbitrary claim in claim 18 to 20, wherein said chemical constitution drafting module is configured to rotate described chemical constitution in response to described the 3rd user's rotate gesture by the central point in fact around described chemical constitution and upgrades the described position of rotation that described chemical constitution represents.
22. 1 kinds of goods, it has thereon the figured computer-readable program part for generation of chemical constitution embodying, user can rotate described chemical constitution and represents by carrying out rotate gesture whereby, described goods comprise computer-readable instruction, its for:
(i) on graphic alphanumeric display, provide the expression of chemical constitution;
(ii) receive corresponding on touch pads or touch-screen the position representing corresponding to described chemical constitution or near at least one signal in first, second and third user's rotate gesture of sending, wherein
(A) described first user rotate gesture comprise when described user with touch pads described in second finger contact of first of first hand finger and second hand or touch-screen and around the point between described touch pads or the above first finger of touch-screen and described second finger in common sense of rotation described in translation both hands when first finger and described second finger rotate
(B) described second user's rotate gesture comprises when the position of described user atom site in representing corresponding to described chemical constitution with first finger contacts described touch pads or touch-screen, with touch pads described in second finger contact or touch-screen and on described touch pads or touch-screen around the position of the selected atom site in representing corresponding to described chemical constitution with grappling rotation during second finger described in circular arc translation, and
(C) described the 3rd user's rotate gesture comprises that the both hands when described user drags described two piece finger with touch pads described in two finger contacts or touch-screen and along described touch pads or touch-screen with circular arc in the position corresponding to described chemical constitution refer to rotation; And
(iii) after receiving described signal, at once upgrade the position of rotation that described chemical constitution represents.
23. 1 kinds of figured computer implemented methods that produce chemical constitution, user can rotate described chemical constitution and represents by carrying out rotate gesture whereby, and described computer implemented method comprises the following steps:
(i) on graphic alphanumeric display, provide the expression of chemical constitution;
(ii) receive corresponding on touch pads or touch-screen the position representing corresponding to described chemical constitution or near at least one signal in first, second and third user's rotate gesture of sending, wherein
(A) described first user rotate gesture comprise when described user with touch pads described in second finger contact of first of first hand finger and second hand or touch-screen and around the point between described touch pads or the above first finger of touch-screen and described second finger in common sense of rotation described in translation both hands when first finger and described second finger rotate
(B) described second user's rotate gesture comprises when the position of described user atom site in representing corresponding to described chemical constitution with first finger contacts described touch pads or touch-screen, with touch pads described in second finger contact or touch-screen and on described touch pads or touch-screen around the position of the selected atom site in representing corresponding to described chemical constitution with grappling rotation during second finger described in circular arc translation, and
(C) described the 3rd user's rotate gesture comprises that the both hands when described user drags described two piece finger with touch pads described in two finger contacts or touch-screen and along described touch pads or touch-screen with circular arc in the position corresponding to described chemical constitution refer to rotation; And
(iii) after receiving described signal, at once upgrade the position of rotation that described chemical constitution represents.
24. 1 kinds of figured computer implemented methods that produce chemical constitution, user can pinch pulling-down by execution and puts gesture editing chemical constitution and represent whereby, and described computer implemented method comprises the following steps:
(i) on graphic alphanumeric display, provide the expression of chemical constitution;
(ii) receive the first signal corresponding to user's multi-finger gesture of sending in the position representing corresponding to described chemical constitution on touch pads or touch-screen; And
(iii) after receiving described first signal, at once
(A) the work view that provides described chemical constitution to represent on described graphic alphanumeric display, wherein said work view can be independently approached the individual atom of described chemical constitution in representing and/or key through convergent-divergent by described user's finger tip, and
(B) full view that provides described chemical constitution to represent in the corner of described graphic alphanumeric display.
25. methods according to claim 24, it further comprises:
(iv) receive the secondary signal that the user who sends corresponding to the position of the atom in representing corresponding to described chemical constitution or key raps gesture on described touch pads or touch-screen in described work view; And
(v) after receiving described secondary signal, in described position, according to upgrading described chemical constitution from the selection of the menu on described graphic alphanumeric display, represent, wherein said menu comprises the expression of chemical constitution element.
26. methods according to claim 24, the described chemical constitution in wherein said work view represents transparent at least partly.
27. methods according to claim 24, wherein said multi-finger gesture comprises pinches the pulling-down gesture of letting go.
28. methods according to claim 24, wherein said work view is movable and described full view is inactive, and wherein indicates the sketch plan on the border that the current described chemical constitution that can observe in described work view represents to be superimposed upon on described full view.
29. 1 kinds of figured computer implemented methods that produce chemical constitution, user can pinch handle by execution and will definitely two chemical constitutions represent to be bonded together whereby, and described computer implemented method comprises the following steps:
(i) on graphic alphanumeric display, provide the expression of the first chemical constitution and the expression of the second chemical constitution;
(ii) receive the signal of pinching handle gesture on touch pads or touch-screen corresponding to the user who sends, the wherein said handle gesture of pinching originates from primary importance and the second place, wherein said primary importance is corresponding to the first structural element in the described expression of described the first chemical constitution, and the wherein said second place is corresponding to the second structural element in the described expression of described the second chemical constitution; And
(iii), after receiving described signal, be engraved in described first and second structural element place or near described expression by the described expression of described the first chemical constitution and described the second chemical constitution is bonded together, to produce the expression of the 3rd chemical constitution.
30. methods according to claim 29, wherein said first and second structural element comprises at least one in atom and key.
31. methods according to claim 29, wherein said method comprises according to the joint described expression of described the first chemical constitution of one group of chemical constitution rule and the described expression of described the second chemical constitution.
32. 1 kinds of figured computer implemented methods that produce chemical constitution, user can throw gesture by execution two chemical constitutions are represented to be bonded together whereby, and described computer implemented method comprises the following steps:
(i) on graphic alphanumeric display, provide the expression of chemical constitution;
(ii) on described graphic alphanumeric display, provide menu, wherein said menu comprises the expression of chemical constitution element;
(iii) receive and rap the first signal of gesture corresponding to the user who sends at the primary importance place of the target representing corresponding to described chemical constitution on touch pads or touch-screen;
(iv) receive the secondary signal of throwing gesture on described touch pads or touch-screen corresponding to the user who sends, wherein said throwing gesture originates from corresponding to the second place of the expression of the chemical constitution element in described menu and moves in the direction towards described primary importance; And
(v) after receiving described first and second signal, at once engage the expression that the described expression of described chemical constitution element and the described chemical constitution at described target place represent to produce new chemical constitution.
33. methods according to claim 32, wherein said method comprises that the described expression and the described chemical constitution that according to one group of chemical constitution rule, engage described chemical constitution element represent.
34. methods according to claim 32, wherein said engagement step comprises in response to described throwing gesture, on described graphic alphanumeric display, the described expression of described chemical constitution element is pushed to described primary importance from the described second place.
35. methods according to claim 32, the wherein said gesture of rapping comprises and raps and keep gesture.
36. 1 kinds of figured computer implemented methods that produce chemical constitution, user can flick gesture rotation chemical constitution by execution and represents whereby, and described computer implemented method comprises the following steps:
(i) on graphic alphanumeric display, provide the expression of chemical constitution;
(ii) receive and rap the first signal of gesture corresponding to the user who sends at the primary importance place representing corresponding to described chemical constitution on touch pads or touch-screen;
(iii) receive the secondary signal of flicking gesture on described touch pads or touch-screen corresponding to the user who sends, the wherein said gesture of flicking originates from the second place and moves on flicking in direction, and the wherein said direction of flicking is orthogonal in fact the line between described primary importance and the described second place; And
(iv) after receiving described first and second signal, at once around turning axle, in the described side of flicking, rotate up described chemical constitution and represent, wherein said turning axle is perpendicular to described graphic alphanumeric display and through described primary importance.
37. methods according to claim 36, the rotational speed that wherein said chemical constitution represents is corresponding to described speed of flicking gesture.
38. methods according to claim 36, reduce rotational speed that described chemical constitution represent after flicking gesture described in wherein said rotation step is included in.
39. 1 kinds of figured computer implemented methods that produce chemical constitution, user can produce the electronic document that chemical constitution represents by carrying out drag gesture whereby, and described computer implemented method comprises the following steps:
(i) on graphic alphanumeric display, provide the expression of chemical constitution;
(ii) receive the first signal corresponding to user's drag gesture of sending in the position of the white space corresponding to representing around described chemical constitution on touch pads or touch-screen;
(iii) after receiving described first signal, at once (A) described expression of chemical constitution described in translation in the direction corresponding to described drag gesture, and (B) on described graphic alphanumeric display, provide and discharge described drag gesture and will produce the indication of the new electronic document that chemical constitution represents;
(iv) receive the secondary signal corresponding to the release of the described drag gesture of sending on described touch pads or touch-screen; And
(v) after receiving described secondary signal, at once produce described new electronic document.
40. according to the method described in claim 39, and wherein said new electronic document comprises the described expression of described chemical constitution.
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